1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]pent-4-en-1-one

• ChemBase ID: 858158
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(=O)CCC=C)CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)Oc1cc(ccc1OC)CN(C(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-6-7-8-22(25)24-13-11-19(12-14-24)27-21-15-18(9-10-20(21)26-5)16-23(4)17(2)3/h6,9-10,15,17,19H,1,7-8,11-14,16H2,2-5H3
• InChIKey: LBHPILWQNGVBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidin-1-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[4-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)piperidin-1-yl]pent-4-en-1-one
• Synonyms: N-(4-methoxy-3-{[1-(4-pentenoyl)-4-piperidinyl]oxy}benzyl)-N-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35541916
• LogD (pH = 7.4): 1.1642519
• Log P: 2.9120686
• Molar Refractivity: 110.2898 cm^3
• Polarizability: 42.910004 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.29
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7